1943900 -OEChem-05082423113D 55 57 0 0 0 0 0 0 0999 V2000 -3.5962 -0.5591 -2.2619 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5659 -2.6648 1.4785 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6651 0.5710 -0.2343 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8103 -1.8704 -0.4747 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2799 -2.1701 1.7304 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3152 1.8766 -0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7948 2.0644 -0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9918 2.9871 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1902 2.2265 0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3837 3.1477 1.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8722 3.3444 1.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7763 -0.5473 -1.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1999 0.6981 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1524 -1.7830 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8688 0.0692 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1033 -2.8894 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4689 1.1668 -1.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3906 1.9703 0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3603 -0.2882 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5283 -0.3826 1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9646 -0.0687 -1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7658 -2.4380 0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3787 -1.1110 0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2840 -0.9726 1.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7201 -0.6586 -0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -1.7185 0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6898 1.9312 -1.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5619 2.9601 -1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3144 1.2189 -1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0665 2.7896 0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8887 3.9365 -0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2809 1.2845 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1187 2.4394 0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8422 4.0087 1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6137 2.2702 2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4620 3.3871 2.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6504 4.3083 0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7685 0.4669 0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3205 -1.5343 0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1096 -2.1439 -0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9793 -3.1892 -1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4393 -3.7742 0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4643 1.6177 -1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4300 0.3268 -2.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 1.9238 -2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3570 2.4498 0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3566 1.7351 1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6029 2.7058 0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2816 -1.2029 -0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3512 -0.5828 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3388 0.1629 -0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2134 -0.2879 1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1774 0.2649 -2.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0537 -1.3127 2.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0363 -0.7509 -1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 5 1 0 0 0 0 2 22 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 3 38 1 0 0 0 0 4 22 2 0 0 0 0 4 26 1 0 0 0 0 5 26 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 24 1 0 0 0 0 20 52 1 0 0 0 0 21 25 2 0 0 0 0 21 53 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 M END > 1943900 > 1 > 1 28 50 41 13 33 48 35 8 12 45 49 24 29 36 44 18 25 42 27 31 3 9 23 4 2 53 38 15 46 37 19 34 32 17 16 30 10 52 21 20 7 5 51 11 40 22 6 39 43 47 26 14 > 23 1 -0.57 12 0.57 13 0.14 14 0.06 15 -0.14 16 0.18 2 -0.02 20 -0.15 21 -0.15 22 0.3 23 0.05 24 -0.15 25 -0.15 26 0.46 3 -0.73 38 0.37 4 -0.57 5 -0.41 52 0.15 53 0.15 54 0.15 55 0.15 6 0.3 > 8.2 > 7 1 1 acceptor 1 3 donor 3 4 5 26 cation 4 13 17 18 19 hydrophobe 5 2 4 5 22 26 rings 6 15 20 21 23 24 25 rings 6 6 7 8 9 10 11 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 001DA95C00000001 > 47.3957 > 35.52 > 10291535 26 18338519741288429562 10454371 7 18339655528985922092 10670039 82 18410008836712825132 10871710 139 18340763746490943869 10937287 8 18052259492890733617 11049842 53 18054776300434275330 12107183 9 18046616803591329714 12788726 201 18409163346304191723 12954195 1 18341620304492443486 13615921 28 18268422606901389613 14251764 75 17911244923321366953 14363568 33 17401778908861428873 14713325 29 18412832408206419507 14739800 52 18193253378198784664 14840074 17 17749963171331805717 14931854 50 18338218411268604365 15119646 57 17489317364662608329 15163728 17 18271814458101261775 15183329 4 18187643575532569062 15876981 60 18265051525588262911 17492 54 18262220176225750087 17818456 19 18194661706048547986 21033648 144 17486771059531681560 21033650 10 18264510493132579262 21236236 1 18411139143198175556 235170 7 17346320409913161190 23557571 272 18341899627295146942 3493558 16 17754740760272152444 354706 132 18411706465814446036 373842 8 18122900104457215504 397830 11 10809630381038325766 445580 125 18338241449357342630 445580 37 18262246629219723612 469060 322 17458639925453937681 5048184 11 18194403290640284209 5171179 24 17844799489617583129 5283173 99 18342176670203016872 531348 171 18202566155433708582 550186 7 18273217482177371222 59755656 520 18265057938095338556 6299153 45 18042392548868674874 7288768 16 18042415646933435899 7808743 9 18339924814143514537 9981440 41 18408041801388978090 > 508.39 12.14 3.99 1.58 15.71 1.42 -0.13 4.8 -3.04 -6.06 1.46 -0.04 0.05 -1.29 > 1066.183 > 287.1 > 2 5 10 $$$$